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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2BOH (hydroxy(methylene)borane)
1A' CS
1910171554
InChI=1S/CH3BO/c1-2-3/h3H,1H2 INChIKey=CZEUABRGABCIIL-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0430 |
1.3777 |
0.0000 |
|
-0.0010 |
0.0430 |
1.3777 |
| B2 |
0.0430 |
0.0108 |
0.0000 |
|
-0.0010 |
0.0430 |
0.0108 |
| O3 |
0.0430 |
-1.3202 |
0.0000 |
|
-0.0010 |
0.0430 |
-1.3202 |
| H4 |
0.0430 |
1.9706 |
0.9185 |
|
0.9172 |
0.0647 |
1.9706 |
| H5 |
0.0430 |
1.9706 |
-0.9185 |
|
-0.9192 |
0.0214 |
1.9706 |
| H6 |
-0.9037 |
-1.6998 |
0.0000 |
|
0.0213 |
-0.9035 |
-1.6998 |
Atom - Atom Distances (Å)
| |
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3669 |
2.6979 |
1.0932 |
1.0932 |
3.2199 |
| B2 |
1.3669 |
|
1.3310 |
2.1643 |
2.1643 |
1.9551 |
| O3 |
2.6979 |
1.3310 |
| 3.4165 |
3.4165 |
1.0200 |
| H4 |
1.0932 |
2.1643 |
3.4165 |
| 1.8370 |
3.9002 |
| H5 |
1.0932 |
2.1643 |
3.4165 |
1.8370 |
| 3.9002 |
| H6 |
3.2199 |
1.9551 |
1.0200 |
3.9002 |
3.9002 |
|
Maximum atom distance is 3.9002Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
B2 |
O3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B2 |
C1 |
H4 |
122.840 |
|
B2 |
C1 |
H5 |
122.840 |
|
B2 |
O3 |
H6 |
111.847 |
|
H4 |
C1 |
H5 |
114.320 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.